FMO DATABASE

FMODB ID: 1V32Z

Calculation Name: 1B80-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | beta-hydroxytryptophane | calcium ion

Ligand 3-letter code: HEM | HTR | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B80

Chain ID: A

ChEMBL ID:

UniProt ID: P06181

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5288621.266841
FMO2-HF: Nuclear repulsion	5156616.293325
FMO2-HF: Total energy	-132004.973516
FMO2-MP2: Total energy	-132387.362622

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-4:VAL)

Summations of interaction energy for fragment #1(A:-4:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-344.951	-334.882	5.689	-6.388	-9.368	-0.068

Interaction energy analysis for fragmet #1(A:-4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.941

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-2	GLU	-1	-0.812	-0.885	2.415	-44.366	-41.727	0.822	-1.031	-2.430	-0.002
4	A	-1	LYS	1	0.859	0.915	4.226	28.539	28.571	0.000	-0.017	-0.015	0.000
284	A	281	ALA	0	-0.086	-0.048	2.224	-22.764	-21.007	2.170	-1.944	-1.983	-0.016
285	A	282	MET	0	-0.032	0.013	2.660	-1.435	-0.593	1.478	-0.479	-1.840	-0.016
286	A	283	THR	0	-0.061	-0.032	2.610	-18.892	-14.188	1.208	-2.891	-3.020	-0.034
287	A	284	ASP	-1	-0.814	-0.869	3.611	-20.136	-20.041	0.011	-0.026	-0.080	0.000
5	A	0	ARG	1	0.983	0.998	7.980	21.039	21.039	0.000	0.000	0.000	0.000
6	A	1	ALA	0	-0.036	-0.016	10.188	1.274	1.274	0.000	0.000	0.000	0.000
7	A	2	THR	0	-0.051	-0.029	13.113	0.143	0.143	0.000	0.000	0.000	0.000
8	A	3	CYS	0	-0.037	-0.010	10.773	1.388	1.388	0.000	0.000	0.000	0.000
9	A	4	SER	0	0.011	-0.004	17.447	0.499	0.499	0.000	0.000	0.000	0.000
10	A	5	ASN	0	0.016	0.012	19.114	0.373	0.373	0.000	0.000	0.000	0.000
11	A	6	GLY	0	-0.022	-0.012	21.161	0.372	0.372	0.000	0.000	0.000	0.000
12	A	7	LYS	1	0.923	0.975	18.044	13.173	13.173	0.000	0.000	0.000	0.000
13	A	8	THR	0	-0.035	-0.021	14.458	-0.228	-0.228	0.000	0.000	0.000	0.000
14	A	9	VAL	0	0.017	0.016	11.387	0.508	0.508	0.000	0.000	0.000	0.000
15	A	10	GLY	0	0.047	0.020	8.659	-0.087	-0.087	0.000	0.000	0.000	0.000
16	A	11	ASP	-1	-0.702	-0.844	5.679	-34.830	-34.830	0.000	0.000	0.000	0.000
17	A	12	ALA	0	-0.042	-0.025	7.810	2.037	2.037	0.000	0.000	0.000	0.000
18	A	13	SER	0	-0.079	-0.058	6.843	2.020	2.020	0.000	0.000	0.000	0.000
19	A	14	CYS	0	-0.042	-0.023	6.855	1.195	1.195	0.000	0.000	0.000	0.000
20	A	16	ALA	0	0.029	0.015	13.546	1.042	1.042	0.000	0.000	0.000	0.000
21	A	17	TRP	0	0.061	0.017	11.294	1.098	1.098	0.000	0.000	0.000	0.000
22	A	18	PHE	0	-0.016	-0.014	15.281	0.648	0.648	0.000	0.000	0.000	0.000
23	A	19	ASP	-1	-0.916	-0.955	18.235	-13.269	-13.269	0.000	0.000	0.000	0.000
24	A	20	VAL	0	-0.032	-0.006	16.756	0.629	0.629	0.000	0.000	0.000	0.000
25	A	21	LEU	0	0.008	0.009	18.890	0.579	0.579	0.000	0.000	0.000	0.000
26	A	22	ASP	-1	-0.916	-0.959	20.488	-11.708	-11.708	0.000	0.000	0.000	0.000
27	A	23	ASP	-1	-0.794	-0.873	23.318	-10.849	-10.849	0.000	0.000	0.000	0.000
28	A	24	ILE	0	0.027	0.017	20.468	0.483	0.483	0.000	0.000	0.000	0.000
29	A	25	GLN	0	0.048	0.018	23.423	0.526	0.526	0.000	0.000	0.000	0.000
30	A	26	GLN	0	-0.063	-0.025	25.877	0.323	0.323	0.000	0.000	0.000	0.000
31	A	27	ASN	0	-0.106	-0.073	27.845	0.653	0.653	0.000	0.000	0.000	0.000
32	A	28	LEU	0	-0.017	0.017	24.533	0.180	0.180	0.000	0.000	0.000	0.000
33	A	29	PHE	0	0.000	-0.010	22.902	0.338	0.338	0.000	0.000	0.000	0.000
34	A	30	HIS	1	0.789	0.879	28.621	9.264	9.264	0.000	0.000	0.000	0.000
35	A	31	GLY	0	-0.017	-0.011	30.122	0.320	0.320	0.000	0.000	0.000	0.000
36	A	32	GLY	0	-0.024	-0.002	27.367	0.097	0.097	0.000	0.000	0.000	0.000
37	A	33	GLN	0	-0.068	-0.034	28.326	0.131	0.131	0.000	0.000	0.000	0.000
38	A	34	CYS	0	-0.073	-0.004	26.560	0.238	0.238	0.000	0.000	0.000	0.000
39	A	35	GLY	0	0.027	0.006	30.160	0.287	0.287	0.000	0.000	0.000	0.000
40	A	36	ALA	0	0.035	0.021	30.892	-0.244	-0.244	0.000	0.000	0.000	0.000
41	A	37	GLU	-1	-0.735	-0.854	28.654	-9.440	-9.440	0.000	0.000	0.000	0.000
42	A	38	ALA	0	-0.031	0.001	26.511	-0.486	-0.486	0.000	0.000	0.000	0.000
43	A	39	HIS	0	0.029	0.004	26.584	-0.269	-0.269	0.000	0.000	0.000	0.000
44	A	40	GLU	-1	-0.805	-0.884	28.046	-9.674	-9.674	0.000	0.000	0.000	0.000
45	A	41	SER	0	0.001	-0.026	23.366	-0.325	-0.325	0.000	0.000	0.000	0.000
46	A	42	ILE	0	-0.026	-0.007	23.228	-0.545	-0.545	0.000	0.000	0.000	0.000
47	A	43	ARG	1	0.783	0.903	24.022	9.491	9.491	0.000	0.000	0.000	0.000
48	A	44	LEU	0	-0.002	-0.011	22.648	-0.178	-0.178	0.000	0.000	0.000	0.000
49	A	45	VAL	0	0.024	0.020	18.514	-0.353	-0.353	0.000	0.000	0.000	0.000
50	A	46	PHE	0	-0.013	0.007	20.314	-0.434	-0.434	0.000	0.000	0.000	0.000
51	A	47	HIS	0	-0.036	-0.044	22.670	0.063	0.063	0.000	0.000	0.000	0.000
52	A	48	ASP	-1	-0.839	-0.915	18.091	-15.096	-15.096	0.000	0.000	0.000	0.000
53	A	49	SER	0	0.003	-0.016	18.021	-0.396	-0.396	0.000	0.000	0.000	0.000
54	A	50	ILE	0	-0.028	-0.009	19.089	-0.279	-0.279	0.000	0.000	0.000	0.000
55	A	51	ALA	0	-0.009	-0.002	21.601	0.485	0.485	0.000	0.000	0.000	0.000
56	A	52	ILE	0	0.008	0.008	17.443	-0.400	-0.400	0.000	0.000	0.000	0.000
57	A	53	SER	0	-0.019	-0.033	21.294	0.513	0.513	0.000	0.000	0.000	0.000
58	A	54	PRO	0	0.059	0.027	20.559	0.185	0.185	0.000	0.000	0.000	0.000
59	A	55	ALA	0	-0.008	0.000	23.021	0.318	0.318	0.000	0.000	0.000	0.000
60	A	56	MET	0	-0.074	-0.027	26.025	0.434	0.434	0.000	0.000	0.000	0.000
61	A	57	GLU	-1	-0.757	-0.870	21.374	-13.110	-13.110	0.000	0.000	0.000	0.000
62	A	58	ALA	0	-0.068	-0.027	24.746	0.213	0.213	0.000	0.000	0.000	0.000
63	A	59	GLN	0	-0.116	-0.060	26.903	0.614	0.614	0.000	0.000	0.000	0.000
64	A	60	GLY	0	-0.049	-0.020	27.329	0.352	0.352	0.000	0.000	0.000	0.000
65	A	61	LYS	1	0.831	0.912	27.512	9.925	9.925	0.000	0.000	0.000	0.000
66	A	62	PHE	0	0.036	0.019	20.245	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	63	GLY	0	-0.004	-0.017	23.360	0.494	0.494	0.000	0.000	0.000	0.000
68	A	64	GLY	0	-0.021	-0.010	21.930	0.142	0.142	0.000	0.000	0.000	0.000
69	A	65	GLY	0	0.022	0.000	17.685	-0.221	-0.221	0.000	0.000	0.000	0.000
70	A	66	GLY	0	-0.008	0.011	16.249	-1.048	-1.048	0.000	0.000	0.000	0.000
71	A	67	ALA	0	0.018	0.023	13.909	0.425	0.425	0.000	0.000	0.000	0.000
72	A	68	ASP	-1	-0.832	-0.942	13.675	-17.393	-17.393	0.000	0.000	0.000	0.000
73	A	69	GLY	0	0.007	-0.018	15.602	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	70	SER	0	-0.032	-0.038	18.435	0.511	0.511	0.000	0.000	0.000	0.000
75	A	71	ILE	0	-0.008	0.011	21.194	0.575	0.575	0.000	0.000	0.000	0.000
76	A	72	MET	0	-0.065	-0.032	21.444	0.366	0.366	0.000	0.000	0.000	0.000
77	A	73	ILE	0	-0.096	-0.050	18.537	0.302	0.302	0.000	0.000	0.000	0.000
78	A	74	PHE	0	-0.014	-0.006	22.065	0.429	0.429	0.000	0.000	0.000	0.000
79	A	75	ASP	-1	-0.751	-0.852	26.158	-10.256	-10.256	0.000	0.000	0.000	0.000
80	A	76	ASP	-1	-0.945	-0.967	27.915	-9.736	-9.736	0.000	0.000	0.000	0.000
81	A	77	ILE	0	-0.061	-0.024	28.412	0.306	0.306	0.000	0.000	0.000	0.000
82	A	78	GLU	-1	-0.755	-0.871	24.360	-12.049	-12.049	0.000	0.000	0.000	0.000
83	A	79	THR	0	-0.072	-0.055	28.613	0.173	0.173	0.000	0.000	0.000	0.000
84	A	80	ALA	0	-0.021	0.001	30.567	0.274	0.274	0.000	0.000	0.000	0.000
85	A	81	PHE	0	-0.008	0.010	27.760	0.324	0.324	0.000	0.000	0.000	0.000
86	A	82	HIS	1	0.848	0.901	32.747	8.245	8.245	0.000	0.000	0.000	0.000
87	A	83	PRO	0	0.022	0.008	30.465	0.095	0.095	0.000	0.000	0.000	0.000
88	A	84	ASN	0	-0.009	-0.013	27.291	-0.200	-0.200	0.000	0.000	0.000	0.000
89	A	85	ILE	0	0.004	0.019	30.666	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	86	GLY	0	0.102	0.055	33.001	-0.152	-0.152	0.000	0.000	0.000	0.000
91	A	87	LEU	0	-0.028	-0.018	27.032	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	88	ASP	-1	-0.788	-0.883	29.118	-9.851	-9.851	0.000	0.000	0.000	0.000
93	A	89	GLU	0	-0.058	-0.055	30.546	-0.179	-0.179	0.000	0.000	0.000	0.000
94	A	90	ILE	0	0.005	0.011	26.395	-0.132	-0.132	0.000	0.000	0.000	0.000
95	A	91	VAL	0	0.033	0.017	25.136	-0.366	-0.366	0.000	0.000	0.000	0.000
96	A	92	LYS	1	0.771	0.850	26.385	9.345	9.345	0.000	0.000	0.000	0.000
97	A	93	LEU	0	-0.040	-0.012	28.914	0.023	0.023	0.000	0.000	0.000	0.000
98	A	94	GLN	0	0.008	-0.003	22.509	-0.494	-0.494	0.000	0.000	0.000	0.000
99	A	95	LYS	1	0.839	0.920	23.958	10.703	10.703	0.000	0.000	0.000	0.000
100	A	96	PRO	0	-0.020	-0.005	24.232	-0.327	-0.327	0.000	0.000	0.000	0.000
101	A	97	PHE	0	-0.030	-0.008	22.470	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	98	VAL	0	0.018	0.010	18.692	-0.419	-0.419	0.000	0.000	0.000	0.000
103	A	99	GLN	0	-0.056	-0.037	20.542	-0.148	-0.148	0.000	0.000	0.000	0.000
104	A	100	LYS	1	0.792	0.891	23.032	11.290	11.290	0.000	0.000	0.000	0.000
105	A	101	HIS	0	-0.050	-0.046	18.607	-0.294	-0.294	0.000	0.000	0.000	0.000
106	A	102	GLY	0	-0.043	-0.001	17.922	-0.622	-0.622	0.000	0.000	0.000	0.000
107	A	103	VAL	0	-0.026	0.004	14.587	-0.958	-0.958	0.000	0.000	0.000	0.000
108	A	104	THR	0	-0.006	-0.030	12.420	1.030	1.030	0.000	0.000	0.000	0.000
109	A	105	PRO	0	0.024	-0.007	15.111	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	106	GLY	0	0.094	0.056	14.934	0.373	0.373	0.000	0.000	0.000	0.000
111	A	107	ASP	-1	-0.784	-0.863	10.366	-25.361	-25.361	0.000	0.000	0.000	0.000
112	A	108	PHE	0	-0.011	-0.018	13.456	0.383	0.383	0.000	0.000	0.000	0.000
113	A	109	ILE	0	0.017	0.018	16.965	0.495	0.495	0.000	0.000	0.000	0.000
114	A	110	ALA	0	0.024	0.013	14.213	0.476	0.476	0.000	0.000	0.000	0.000
115	A	111	PHE	0	-0.017	-0.011	14.811	0.471	0.471	0.000	0.000	0.000	0.000
116	A	112	ALA	0	-0.009	-0.004	16.509	0.592	0.592	0.000	0.000	0.000	0.000
117	A	113	GLY	0	0.043	0.011	19.736	0.622	0.622	0.000	0.000	0.000	0.000
118	A	114	ALA	0	0.007	0.008	16.854	0.451	0.451	0.000	0.000	0.000	0.000
119	A	115	VAL	0	-0.021	-0.015	18.595	0.482	0.482	0.000	0.000	0.000	0.000
120	A	116	ALA	0	-0.027	0.009	20.884	0.545	0.545	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.028	0.002	21.114	0.563	0.563	0.000	0.000	0.000	0.000
122	A	118	SER	0	-0.050	-0.022	21.313	0.359	0.359	0.000	0.000	0.000	0.000
123	A	119	ASN	0	-0.012	-0.012	23.387	0.210	0.210	0.000	0.000	0.000	0.000
124	A	121	PRO	0	-0.067	-0.052	27.856	-0.175	-0.175	0.000	0.000	0.000	0.000
125	A	122	GLY	0	0.020	-0.001	29.297	0.179	0.179	0.000	0.000	0.000	0.000
126	A	123	ALA	0	0.011	0.033	24.482	-0.116	-0.116	0.000	0.000	0.000	0.000
127	A	124	PRO	0	0.013	0.012	21.305	0.024	0.024	0.000	0.000	0.000	0.000
128	A	125	GLN	0	-0.051	-0.009	19.891	-0.237	-0.237	0.000	0.000	0.000	0.000
129	A	126	MET	0	0.012	0.032	18.100	-0.485	-0.485	0.000	0.000	0.000	0.000
130	A	127	ASN	0	-0.005	-0.011	12.838	0.449	0.449	0.000	0.000	0.000	0.000
131	A	128	PHE	0	-0.008	-0.014	12.051	0.549	0.549	0.000	0.000	0.000	0.000
132	A	129	PHE	0	0.051	0.035	6.281	-0.803	-0.803	0.000	0.000	0.000	0.000
133	A	130	THR	0	-0.026	-0.005	7.094	1.110	1.110	0.000	0.000	0.000	0.000
134	A	131	GLY	0	-0.003	-0.030	6.097	-4.686	-4.686	0.000	0.000	0.000	0.000
135	A	132	ARG	1	0.777	0.875	7.094	22.570	22.570	0.000	0.000	0.000	0.000
136	A	133	ALA	0	-0.022	-0.005	10.311	1.234	1.234	0.000	0.000	0.000	0.000
137	A	134	PRO	0	-0.027	-0.025	12.021	0.682	0.682	0.000	0.000	0.000	0.000
138	A	135	ALA	0	0.025	0.048	15.809	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	136	THR	0	-0.048	-0.038	17.962	0.506	0.506	0.000	0.000	0.000	0.000
140	A	137	GLN	0	-0.082	-0.040	20.431	0.412	0.412	0.000	0.000	0.000	0.000
141	A	138	PRO	0	0.006	0.021	22.298	-0.400	-0.400	0.000	0.000	0.000	0.000
142	A	139	ALA	0	0.036	0.013	22.828	0.019	0.019	0.000	0.000	0.000	0.000
143	A	140	PRO	0	-0.062	-0.031	24.635	0.477	0.477	0.000	0.000	0.000	0.000
144	A	141	ASP	-1	-0.826	-0.912	27.687	-9.574	-9.574	0.000	0.000	0.000	0.000
145	A	142	GLY	0	-0.103	-0.066	30.408	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	143	LEU	0	-0.023	-0.002	24.355	0.052	0.052	0.000	0.000	0.000	0.000
147	A	144	VAL	0	0.024	0.025	26.083	-0.205	-0.205	0.000	0.000	0.000	0.000
148	A	145	PRO	0	-0.010	-0.016	27.860	0.388	0.388	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.775	-0.872	31.012	-8.618	-8.618	0.000	0.000	0.000	0.000
150	A	147	PRO	0	0.001	0.006	34.352	0.025	0.025	0.000	0.000	0.000	0.000
151	A	148	PHE	0	0.013	-0.018	36.368	0.162	0.162	0.000	0.000	0.000	0.000
152	A	149	HIS	0	-0.054	-0.006	33.255	0.039	0.039	0.000	0.000	0.000	0.000
153	A	150	THR	0	-0.014	-0.029	37.073	0.029	0.029	0.000	0.000	0.000	0.000
154	A	151	VAL	0	0.064	0.023	35.421	-0.218	-0.218	0.000	0.000	0.000	0.000
155	A	152	ASP	-1	-0.787	-0.864	34.305	-8.632	-8.632	0.000	0.000	0.000	0.000
156	A	153	GLN	0	-0.026	0.007	33.853	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	154	ILE	0	0.018	0.013	30.540	-0.286	-0.286	0.000	0.000	0.000	0.000
158	A	155	ILE	0	0.046	0.021	29.671	-0.353	-0.353	0.000	0.000	0.000	0.000
159	A	156	ASN	0	-0.043	-0.029	29.041	-0.462	-0.462	0.000	0.000	0.000	0.000
160	A	157	ARG	1	0.729	0.844	24.197	11.536	11.536	0.000	0.000	0.000	0.000
161	A	158	VAL	0	0.019	0.004	24.999	-0.389	-0.389	0.000	0.000	0.000	0.000
162	A	159	ASN	0	0.013	0.022	24.036	-0.587	-0.587	0.000	0.000	0.000	0.000
163	A	160	ASP	-1	-0.821	-0.889	24.484	-12.341	-12.341	0.000	0.000	0.000	0.000
164	A	161	ALA	0	-0.048	-0.028	21.985	-0.458	-0.458	0.000	0.000	0.000	0.000
165	A	162	GLY	0	0.004	-0.012	19.616	-0.780	-0.780	0.000	0.000	0.000	0.000
166	A	163	GLU	-1	-1.028	-0.995	20.261	-15.129	-15.129	0.000	0.000	0.000	0.000
167	A	164	PHE	0	-0.007	0.007	18.721	0.142	0.142	0.000	0.000	0.000	0.000
168	A	165	ASP	-1	-0.814	-0.909	23.727	-10.861	-10.861	0.000	0.000	0.000	0.000
169	A	166	GLU	-1	-0.941	-1.005	27.164	-9.315	-9.315	0.000	0.000	0.000	0.000
170	A	167	LEU	0	-0.045	-0.027	28.460	0.338	0.338	0.000	0.000	0.000	0.000
171	A	168	GLU	-1	-0.782	-0.906	22.171	-13.606	-13.606	0.000	0.000	0.000	0.000
172	A	169	LEU	0	-0.023	-0.012	25.833	-0.096	-0.096	0.000	0.000	0.000	0.000
173	A	170	VAL	0	-0.048	-0.027	27.926	0.154	0.154	0.000	0.000	0.000	0.000
174	A	171	TRP	0	-0.034	-0.017	22.936	-0.156	-0.156	0.000	0.000	0.000	0.000
175	A	172	MET	0	0.020	0.017	23.251	0.028	0.028	0.000	0.000	0.000	0.000
176	A	173	LEU	0	-0.026	-0.012	25.507	0.109	0.109	0.000	0.000	0.000	0.000
177	A	174	SER	0	0.004	-0.007	27.289	0.436	0.436	0.000	0.000	0.000	0.000
178	A	175	ALA	0	-0.026	-0.006	25.877	0.166	0.166	0.000	0.000	0.000	0.000
179	A	176	HIS	1	0.795	0.875	27.852	9.688	9.688	0.000	0.000	0.000	0.000
180	A	177	SER	0	0.010	0.033	31.025	0.203	0.203	0.000	0.000	0.000	0.000
181	A	178	VAL	0	-0.051	-0.023	27.528	0.124	0.124	0.000	0.000	0.000	0.000
182	A	179	ALA	0	0.030	0.012	30.121	-0.231	-0.231	0.000	0.000	0.000	0.000
183	A	180	ALA	0	-0.018	-0.008	32.460	0.294	0.294	0.000	0.000	0.000	0.000
184	A	181	VAL	0	-0.025	-0.003	34.340	-0.226	-0.226	0.000	0.000	0.000	0.000
185	A	182	ASN	0	-0.050	-0.027	35.109	0.332	0.332	0.000	0.000	0.000	0.000
186	A	183	ASP	-1	-0.828	-0.931	35.777	-8.195	-8.195	0.000	0.000	0.000	0.000
187	A	184	VAL	0	-0.043	-0.006	38.189	0.070	0.070	0.000	0.000	0.000	0.000
188	A	185	ASP	-1	-0.681	-0.789	40.810	-6.466	-6.466	0.000	0.000	0.000	0.000
189	A	186	PRO	0	-0.030	-0.014	43.812	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	187	THR	0	-0.138	-0.097	45.305	0.131	0.131	0.000	0.000	0.000	0.000
191	A	188	VAL	0	-0.065	-0.039	44.247	0.075	0.075	0.000	0.000	0.000	0.000
192	A	189	GLN	0	0.012	0.012	39.151	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	190	GLY	0	0.063	0.027	38.267	0.133	0.133	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.017	-0.009	39.353	0.045	0.045	0.000	0.000	0.000	0.000
195	A	192	PRO	0	0.016	0.005	37.506	-0.200	-0.200	0.000	0.000	0.000	0.000
196	A	193	PHE	0	0.043	0.019	33.630	0.195	0.195	0.000	0.000	0.000	0.000
197	A	194	ASP	-1	-0.845	-0.925	35.671	-8.453	-8.453	0.000	0.000	0.000	0.000
198	A	195	SER	0	-0.047	-0.079	38.774	0.050	0.050	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.118	-0.072	36.386	0.206	0.206	0.000	0.000	0.000	0.000
200	A	197	PRO	0	0.074	0.043	34.704	-0.201	-0.201	0.000	0.000	0.000	0.000
201	A	198	GLY	0	-0.031	-0.018	33.242	-0.214	-0.214	0.000	0.000	0.000	0.000
202	A	199	ILE	0	-0.088	-0.068	32.071	-0.129	-0.129	0.000	0.000	0.000	0.000
203	A	200	PHE	0	0.038	0.027	26.664	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	201	ASP	-1	-0.814	-0.905	30.167	-8.717	-8.717	0.000	0.000	0.000	0.000
205	A	202	SER	0	0.031	-0.018	32.435	-0.228	-0.228	0.000	0.000	0.000	0.000
206	A	203	GLN	0	-0.026	-0.023	34.623	0.173	0.173	0.000	0.000	0.000	0.000
207	A	204	PHE	0	0.030	0.029	32.907	0.240	0.240	0.000	0.000	0.000	0.000
208	A	205	PHE	0	0.038	0.032	30.800	0.215	0.215	0.000	0.000	0.000	0.000
209	A	206	VAL	0	-0.063	-0.023	36.762	0.228	0.228	0.000	0.000	0.000	0.000
210	A	207	GLU	-1	-0.755	-0.842	39.891	-7.326	-7.326	0.000	0.000	0.000	0.000
211	A	208	THR	0	0.043	0.006	37.340	0.191	0.191	0.000	0.000	0.000	0.000
212	A	209	GLN	0	-0.024	-0.007	40.396	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	210	LEU	0	-0.017	-0.006	42.329	0.215	0.215	0.000	0.000	0.000	0.000
214	A	211	ARG	1	0.862	0.925	45.347	6.138	6.138	0.000	0.000	0.000	0.000
215	A	212	GLY	0	0.014	0.022	47.363	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	213	THR	0	-0.144	-0.082	47.921	0.156	0.156	0.000	0.000	0.000	0.000
217	A	214	ALA	0	0.052	0.031	49.580	0.148	0.148	0.000	0.000	0.000	0.000
218	A	215	PHE	0	0.035	0.025	46.471	-0.121	-0.121	0.000	0.000	0.000	0.000
219	A	216	PRO	0	-0.042	-0.007	44.346	0.137	0.137	0.000	0.000	0.000	0.000
220	A	217	GLY	0	0.023	0.001	47.565	0.046	0.046	0.000	0.000	0.000	0.000
221	A	218	SER	0	-0.114	-0.067	47.606	0.152	0.152	0.000	0.000	0.000	0.000
222	A	219	GLY	0	0.009	-0.004	48.476	-0.078	-0.078	0.000	0.000	0.000	0.000
223	A	220	GLY	0	-0.043	-0.021	48.353	0.059	0.059	0.000	0.000	0.000	0.000
224	A	221	ASN	0	-0.043	-0.024	44.166	0.051	0.051	0.000	0.000	0.000	0.000
225	A	222	GLN	0	-0.013	-0.018	41.620	-0.085	-0.085	0.000	0.000	0.000	0.000
226	A	223	GLY	0	0.012	0.009	40.150	-0.164	-0.164	0.000	0.000	0.000	0.000
227	A	224	GLU	-1	-0.845	-0.920	40.464	-7.137	-7.137	0.000	0.000	0.000	0.000
228	A	225	VAL	0	-0.071	-0.049	42.354	0.131	0.131	0.000	0.000	0.000	0.000
229	A	226	GLU	-1	-0.939	-0.964	44.619	-6.200	-6.200	0.000	0.000	0.000	0.000
230	A	227	SER	0	0.000	-0.016	43.949	-0.076	-0.076	0.000	0.000	0.000	0.000
231	A	228	PRO	0	-0.006	-0.004	44.128	0.185	0.185	0.000	0.000	0.000	0.000
232	A	229	LEU	0	-0.005	-0.016	44.169	0.136	0.136	0.000	0.000	0.000	0.000
233	A	230	PRO	0	0.019	0.007	46.618	-0.085	-0.085	0.000	0.000	0.000	0.000
234	A	231	GLY	0	0.011	0.003	45.779	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	232	GLU	0	-0.051	-0.033	41.041	-0.097	-0.097	0.000	0.000	0.000	0.000
236	A	233	ILE	0	-0.006	0.006	39.051	0.175	0.175	0.000	0.000	0.000	0.000
237	A	234	ARG	1	0.831	0.893	39.979	7.083	7.083	0.000	0.000	0.000	0.000
238	A	235	ILE	0	-0.002	0.018	34.648	0.144	0.144	0.000	0.000	0.000	0.000
239	A	236	GLN	0	-0.016	-0.021	39.345	0.089	0.089	0.000	0.000	0.000	0.000
240	A	237	SER	0	0.065	0.042	34.764	0.083	0.083	0.000	0.000	0.000	0.000
241	A	238	ASP	-1	-0.780	-0.891	34.325	-8.973	-8.973	0.000	0.000	0.000	0.000
242	A	239	HIS	0	-0.005	0.006	36.615	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	240	THR	0	-0.059	-0.046	39.086	0.085	0.085	0.000	0.000	0.000	0.000
244	A	241	ILE	0	0.048	0.026	32.817	0.073	0.073	0.000	0.000	0.000	0.000
245	A	242	ALA	0	0.042	0.049	36.702	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	243	ARG	1	0.708	0.820	38.612	7.460	7.460	0.000	0.000	0.000	0.000
247	A	244	ASP	-1	-0.811	-0.869	38.170	-7.901	-7.901	0.000	0.000	0.000	0.000
248	A	245	SER	0	-0.087	-0.047	39.472	-0.073	-0.073	0.000	0.000	0.000	0.000
249	A	246	ARG	1	0.737	0.826	35.464	8.485	8.485	0.000	0.000	0.000	0.000
250	A	247	THR	0	0.041	0.004	33.362	-0.125	-0.125	0.000	0.000	0.000	0.000
251	A	248	ALA	0	0.001	0.015	35.755	-0.096	-0.096	0.000	0.000	0.000	0.000
252	A	249	CYS	0	-0.097	-0.018	38.061	0.090	0.090	0.000	0.000	0.000	0.000
253	A	250	GLU	-1	-0.705	-0.830	30.436	-10.122	-10.122	0.000	0.000	0.000	0.000
254	A	251	TRP	0	-0.021	-0.001	33.271	-0.265	-0.265	0.000	0.000	0.000	0.000
255	A	252	GLN	0	-0.014	-0.036	35.400	0.147	0.147	0.000	0.000	0.000	0.000
256	A	253	SER	0	-0.054	-0.034	33.246	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	254	PHE	0	0.070	0.044	28.859	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	255	VAL	0	-0.040	-0.003	33.946	0.046	0.046	0.000	0.000	0.000	0.000
259	A	256	ASN	0	-0.062	-0.049	37.438	0.041	0.041	0.000	0.000	0.000	0.000
260	A	257	ASN	0	-0.063	-0.023	32.948	-0.079	-0.079	0.000	0.000	0.000	0.000
261	A	258	GLN	0	0.030	0.012	30.327	-0.198	-0.198	0.000	0.000	0.000	0.000
262	A	259	SER	0	-0.013	-0.007	28.549	-0.157	-0.157	0.000	0.000	0.000	0.000
263	A	260	LYS	1	0.838	0.914	27.482	10.046	10.046	0.000	0.000	0.000	0.000
264	A	261	LEU	0	0.018	0.010	27.503	-0.306	-0.306	0.000	0.000	0.000	0.000
265	A	262	VAL	0	-0.051	-0.029	24.335	-0.313	-0.313	0.000	0.000	0.000	0.000
266	A	263	ASP	-1	-0.892	-0.961	23.026	-12.636	-12.636	0.000	0.000	0.000	0.000
267	A	264	ASP	-1	-0.806	-0.900	22.297	-12.161	-12.161	0.000	0.000	0.000	0.000
268	A	265	PHE	0	-0.034	-0.024	22.859	-0.493	-0.493	0.000	0.000	0.000	0.000
269	A	266	GLN	0	-0.055	-0.042	18.134	-0.258	-0.258	0.000	0.000	0.000	0.000
270	A	267	PHE	0	-0.028	-0.004	17.710	-1.015	-1.015	0.000	0.000	0.000	0.000
271	A	268	ILE	0	0.015	0.014	17.917	-0.765	-0.765	0.000	0.000	0.000	0.000
272	A	269	PHE	0	0.010	0.005	16.869	-0.204	-0.204	0.000	0.000	0.000	0.000
273	A	270	LEU	0	-0.023	-0.006	11.700	-0.552	-0.552	0.000	0.000	0.000	0.000
274	A	271	ALA	0	0.046	0.019	14.260	-1.025	-1.025	0.000	0.000	0.000	0.000
275	A	272	LEU	0	0.020	0.009	15.500	-0.336	-0.336	0.000	0.000	0.000	0.000
276	A	273	THR	0	-0.065	-0.031	13.825	-0.729	-0.729	0.000	0.000	0.000	0.000
277	A	274	GLN	0	-0.025	-0.034	8.773	-0.629	-0.629	0.000	0.000	0.000	0.000
278	A	275	LEU	0	0.022	0.032	12.422	-0.737	-0.737	0.000	0.000	0.000	0.000
279	A	276	GLY	0	0.019	0.009	14.356	0.054	0.054	0.000	0.000	0.000	0.000
280	A	277	GLN	0	-0.077	-0.034	8.828	-2.676	-2.676	0.000	0.000	0.000	0.000
281	A	278	ASP	-1	-0.828	-0.909	6.664	-38.674	-38.674	0.000	0.000	0.000	0.000
282	A	279	PRO	0	0.033	0.004	6.350	-4.606	-4.606	0.000	0.000	0.000	0.000
283	A	280	ASN	0	-0.105	-0.058	4.915	-3.559	-3.559	0.000	0.000	0.000	0.000
288	A	286	SER	0	0.048	-0.020	9.706	2.516	2.516	0.000	0.000	0.000	0.000
289	A	287	ASP	-1	-0.916	-0.953	12.363	-19.283	-19.283	0.000	0.000	0.000	0.000
290	A	288	VAL	0	-0.073	-0.049	12.814	0.953	0.953	0.000	0.000	0.000	0.000
291	A	289	ILE	0	-0.014	0.008	14.906	0.911	0.911	0.000	0.000	0.000	0.000
292	A	290	PRO	0	-0.056	-0.028	17.391	0.230	0.230	0.000	0.000	0.000	0.000
293	A	291	GLN	0	-0.011	-0.012	20.072	-0.473	-0.473	0.000	0.000	0.000	0.000
294	A	292	SER	0	0.028	0.007	22.557	0.420	0.420	0.000	0.000	0.000	0.000
295	A	293	LYS	1	0.878	0.951	24.536	9.539	9.539	0.000	0.000	0.000	0.000
296	A	294	PRO	0	0.042	0.019	28.257	0.022	0.022	0.000	0.000	0.000	0.000
297	A	295	ILE	0	0.082	0.043	30.826	0.122	0.122	0.000	0.000	0.000	0.000
298	A	296	PRO	0	-0.066	-0.024	33.658	0.099	0.099	0.000	0.000	0.000	0.000
299	A	297	GLY	0	0.000	-0.001	36.577	0.117	0.117	0.000	0.000	0.000	0.000
300	A	298	ASN	0	-0.046	-0.040	39.577	-0.117	-0.117	0.000	0.000	0.000	0.000
301	A	299	LEU	0	0.019	0.018	40.988	0.175	0.175	0.000	0.000	0.000	0.000
302	A	300	PRO	0	-0.029	-0.025	40.335	-0.139	-0.139	0.000	0.000	0.000	0.000
303	A	301	PHE	0	0.021	0.027	32.483	0.059	0.059	0.000	0.000	0.000	0.000
304	A	302	SER	0	0.032	0.020	37.293	-0.187	-0.187	0.000	0.000	0.000	0.000
305	A	303	PHE	0	-0.033	-0.018	39.535	0.191	0.191	0.000	0.000	0.000	0.000
306	A	304	PHE	0	0.035	0.014	42.905	-0.075	-0.075	0.000	0.000	0.000	0.000
307	A	305	PRO	0	0.060	0.023	43.640	0.113	0.113	0.000	0.000	0.000	0.000
308	A	306	ALA	0	0.028	0.020	46.150	0.105	0.105	0.000	0.000	0.000	0.000
309	A	307	GLY	0	-0.015	-0.012	49.626	0.003	0.003	0.000	0.000	0.000	0.000
310	A	308	LYS	1	0.845	0.950	47.552	6.328	6.328	0.000	0.000	0.000	0.000
311	A	309	THR	0	-0.085	-0.053	50.070	0.043	0.043	0.000	0.000	0.000	0.000
312	A	310	ILE	0	0.078	0.030	47.481	-0.032	-0.032	0.000	0.000	0.000	0.000
313	A	311	LYS	1	0.895	0.944	49.762	5.621	5.621	0.000	0.000	0.000	0.000
314	A	312	ASP	-1	-0.839	-0.899	49.690	-6.007	-6.007	0.000	0.000	0.000	0.000
315	A	313	VAL	0	-0.007	0.009	44.955	-0.094	-0.094	0.000	0.000	0.000	0.000
316	A	314	GLU	-1	-0.841	-0.902	45.788	-6.458	-6.458	0.000	0.000	0.000	0.000
317	A	315	GLN	0	-0.048	-0.032	44.219	-0.105	-0.105	0.000	0.000	0.000	0.000
318	A	316	ALA	0	0.025	0.022	42.566	0.109	0.109	0.000	0.000	0.000	0.000
319	A	318	ALA	0	0.018	-0.004	42.665	0.169	0.169	0.000	0.000	0.000	0.000
320	A	319	GLU	-1	-0.911	-0.960	39.271	-7.993	-7.993	0.000	0.000	0.000	0.000
321	A	320	THR	0	-0.052	-0.045	41.432	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	321	PRO	0	-0.025	0.009	43.775	-0.023	-0.023	0.000	0.000	0.000	0.000
323	A	322	PHE	0	0.072	0.022	41.307	-0.123	-0.123	0.000	0.000	0.000	0.000
324	A	323	PRO	0	0.001	0.003	40.517	0.196	0.196	0.000	0.000	0.000	0.000
325	A	324	THR	0	-0.052	-0.033	43.860	0.126	0.126	0.000	0.000	0.000	0.000
326	A	325	LEU	0	-0.007	0.020	41.525	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	326	THR	0	-0.025	-0.022	45.375	0.137	0.137	0.000	0.000	0.000	0.000
328	A	327	THR	0	-0.028	-0.023	46.476	-0.099	-0.099	0.000	0.000	0.000	0.000
329	A	328	LEU	0	-0.025	0.003	44.020	0.110	0.110	0.000	0.000	0.000	0.000
330	A	329	PRO	0	-0.039	-0.022	48.412	0.115	0.115	0.000	0.000	0.000	0.000
331	A	330	GLY	0	0.000	-0.002	51.380	-0.043	-0.043	0.000	0.000	0.000	0.000
332	A	331	PRO	0	-0.052	-0.033	53.762	0.009	0.009	0.000	0.000	0.000	0.000
333	A	332	GLU	-1	-0.815	-0.911	50.250	-6.209	-6.209	0.000	0.000	0.000	0.000
334	A	333	THR	0	-0.038	-0.027	47.519	0.146	0.146	0.000	0.000	0.000	0.000
335	A	334	SER	0	-0.020	-0.005	48.200	-0.085	-0.085	0.000	0.000	0.000	0.000
336	A	335	VAL	0	0.020	0.019	41.481	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	336	GLN	0	-0.092	-0.047	42.870	0.073	0.073	0.000	0.000	0.000	0.000
338	A	337	ARG	1	0.882	0.940	41.444	6.989	6.989	0.000	0.000	0.000	0.000
339	A	338	ILE	0	0.030	0.011	35.608	0.089	0.089	0.000	0.000	0.000	0.000
340	A	339	PRO	0	-0.106	-0.059	38.746	-0.019	-0.019	0.000	0.000	0.000	0.000
341	A	340	PRO	0	0.059	0.050	35.877	-0.110	-0.110	0.000	0.000	0.000	0.000
342	A	341	PRO	0	-0.014	-0.006	33.267	0.278	0.278	0.000	0.000	0.000	0.000
343	A	342	PRO	0	-0.049	-0.050	36.488	0.046	0.046	0.000	0.000	0.000	0.000
344	A	343	GLY	0	-0.043	-0.022	36.829	-0.137	-0.137	0.000	0.000	0.000	0.000
345	A	344	ALA	-1	-0.816	-0.872	34.697	-8.379	-8.379	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:VAL)